Back to search page
B2BeNa2O5_15
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaB2BeNa2O5
Crystal Systemmonoclinic
Input SG15
Solved SG15
R20.9944
Chi20.0588
Rwp/Wr6.0523
Statusaccepted
Valid Structures49
Candidates36
Total Time56m 24.4s
Search Details
Phase 1 SGs28
Phase 2 Pairs6
Refined Structures13
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 10/28: spg=19 | Found 6 cell(s): vol=930.6–1150.8 ų Phase 1 — rank 11/28: spg=49 | Found 8 cell(s): vol=951.5–1114.5 ų Phase 1 — rank 12/28: spg=27 | Found 4 cell(s): vol=951.5–1114.5 ų Phase 1 — rank 13/28: spg=57 | Found 5 cell(s): vol=1071.1–1150.8 ų Phase 1 — rank 14/28: spg=29 | Found 5 cell(s): vol=1071.1–1150.8 ų Phase 1 — rank 15/28: spg=17 | Found 24 cell(s): vol=930.6–1150.8 ų Phase 1 — rank 16/28: spg=51 | Found 18 cell(s): vol=951.5–1150.8 ų Phase 1 — rank 17/28: spg=28 | Found 18 cell(s): vol=951.5–1150.8 ų Phase 1 — rank 18/28: spg=26 | Found 15 cell(s): vol=951.5–1150.8 ų Phase 1 — rank 19/28: spg=59 | Found 14 cell(s): vol=1071.1–1150.8 ų Phase 1 — rank 20/28: spg=31 | Found 14 cell(s): vol=1071.1–1150.8 ų Phase 1 — rank 21/28: spg=47 | Found 54 cell(s): vol=930.6–1150.8 ų Phase 1 — rank 22/28: spg=25 | Found 27 cell(s): vol=930.6–1150.8 ų Phase 1 — rank 23/28: spg=16 | Found 9 cell(s): vol=930.6–1150.8 ų Phase 1 — rank 24/28: spg=15 | Found 3 cell(s): vol=436.0–436.1 ų Phase 1 — rank 25/28: spg=9 | Found 3 cell(s): vol=436.0–436.1 ų Phase 1 — rank 26/28: spg=12 | Found 4 cell(s): vol=436.0–1108.9 ų Phase 1 — rank 27/28: spg=8 | Found 4 cell(s): vol=436.0–1108.9 ų Phase 1 — rank 28/28: spg=5 | Found 4 cell(s): vol=436.0–1108.9 ų Phase 2: ranked 6 (cell, SPG) pair(s) from 28 seed SPG candidates. Volume range: 436.0–436.1 ų | Total candidates: 36 Phase 2 strategy: globally rank every (cell, SPG) pair by a balanced score combining relative estimated trials and relative volume (trial_weight=0.65, volume_weight=0.35), then break ties by (fewer estimated trials, smaller volume, fewer candidates), then (symmetry, SG prediction rank, missing, chi2). Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 3 15 436.0 0.0007 286 3 0.044 5.910 8.169 9.122 81.890 2 3 15 436.1 0.0007 295 3 0.046 5.911 8.169 10.141 62.950 3 3 15 436.0 0.0007 304 4 0.052 5.910 8.169 11.548 51.450 4 9 12 436.0 0.0007 1074 4 0.096 5.910 8.169 9.122 81.890 5 9 12 436.1 0.0007 1141 4 0.102 5.911 8.169 10.141 62.950 6 9 12 436.0 0.0007 1208 5 0.113 5.910 8.169 11.548 51.450 [Pair 1/6] vol=436.0 ų, spg=15, dims= 5.910 8.169 9.122 81.890: 3 WP choices. WP #1: spg=15, count=1, dof=14, n_wps=6, wyckoff=[['8f'], ['4e'], ['8f'], ['8f', '8f', '4e']] ID 1-2: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.657, -6.159, 0.081, 0.174 ID 2-3: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.557, -6.317, 0.039, 0.098 ID 3-7: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.644, -6.498, 0.032, 0.081 ID 4-8: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.877, -6.584, 0.032, 0.089 55.246, 0.536, 4.896, -22.3, 20.3s [best-energy-ok] ID 5-14: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.568, -6.765, 0.046, 0.224 Refinement failed; continuing search without refined metrics. ID 6-19: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.810, -6.551, 0.004, 0.074 [refine-failed] ID 7-20: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.655, -5.986, 0.011, 0.078 ID 8-24: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.537, -6.587, 0.034, 0.078 ID 9-25: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.634, -2.331, 0.013, 0.336 ID 10-27: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.713, -6.756, 0.007, 0.089 75.344, 0.137, 9.107, -31.8, 17.3s ID 11-28: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.538, -5.157, 0.059, 0.068 ID 12-29: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.554, -6.596, 0.004, 0.090 ID 13-31: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.663, -6.422, 0.003, 0.218 ID 14-35: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.664, -6.556, 0.006, 0.080 ID 15-36: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.908, -6.833, 0.002, 0.072 6.052, 0.994, 0.059, -0.9, 5.4s [best-energy-ok] ID 16-38: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.613, -6.555, 0.042, 0.078 ID 17-39: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.805, -6.271, 0.065, 0.200 64.987, 0.358, 6.775, -26.8, 6.7s ID 18-40: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.578, -6.167, 0.069, 0.089 ID 19-42: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.648, -6.350, 0.046, 0.078 ID 20-43: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.568, -6.363, 0.039, 0.068 ID 21-44: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.775, -6.299, 0.074, 0.181 ID 22-48: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.629, -6.388, 0.050, 0.046 ID 23-51: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.784, -6.700, 0.020, 0.085 54.985, 0.540, 4.850, -22.2, 20.4s ID 24-53: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.697, -6.538, 0.043, 0.095 ID 25-56: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.695, -6.247, 0.051, 0.074 ID 26-57: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.585, -6.597, 0.006, 0.088 ID 27-58: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.576, -5.630, 0.134, 0.077 ID 28-59: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.720, -6.386, 0.069, 0.085 74.118, 0.165, 8.813, -31.2, 30.8s ID 29-63: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.615, -6.767, 0.033, 0.083 ID 30-65: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.684, -6.652, 0.031, 0.098 ID 31-71: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.694, -5.582, 0.080, 0.059 ID 32-72: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.670, -6.454, 0.024, 0.080 ID 33-74: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.582, -6.500, 0.012, 0.071 ID 34-77: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.913, -6.829, 0.001, 0.091 6.085, 0.994, 0.059, -1.0, 6.3s ID 35-78: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.774, -6.549, 0.012, 0.095 66.151, 0.335, 7.020, -27.4, 42.7s ID 36-81: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.640, -6.385, 0.051, 0.125 ID 37-83: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.714, -6.700, 0.025, 0.068 60.760, 0.439, 5.923, -24.8, 11.2s ID 38-84: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.612, -6.562, 0.006, 0.090 ID 39-85: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.778, -6.230, 0.068, 0.094 ID 40-86: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.590, -6.608, 0.068, 0.220 ID 41-88: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.528, -6.431, 0.083, 0.264 ID 42-89: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.732, -5.955, 0.067, 0.065 ID 43-91: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.658, -6.396, 0.035, 0.089 ID 44-94: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.876, -6.520, 0.020, 0.075 20.412, 0.937, 0.668, -6.9, 17.6s ID 45-95: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.793, -6.272, 0.068, 0.085 68.364, 0.289, 7.498, -28.4, 6.2s ID 46-96: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.861, -6.607, 0.013, 0.093 34.908, 0.815, 1.955, -13.1, 43.5s Refinement failed; continuing search without refined metrics. ID 47-99: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.700, -6.762, 0.041, 0.062 [refine-failed] ID 48-101: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.678, -6.551, 0.011, 0.066 ID 49-103: * 40 18 15 C2/c 2.39 8f 4e 8f 8f 8f 4e , vol=436.0 ų 0.731, -6.665, 0.021, 0.092 77.523, 0.086, 9.641, -32.8, 12.1s Metrics: Wr=6.0523, R2=0.9944, Chi2=0.0588, score=-0.9410, accepted=True, E=-6.8334, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=6.0523, R2=0.9944, Chi2=0.0588 Best structure saved to 0518/cifs/Match_B2BeNa2O5_15.cif Accepted solution: spg=15, Wr=6.0523, R2=0.9944, Chi2=0.0588, score=-0.9410, E=-6.8334, dE=0.0000, Good fit found early: spg=15, R2=0.9944, Chi2=0.0588, dE_global=0.0000. Stopping search after pair 1/6 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 18m 37.1s 2) Structure inference: 37m 47.3s Total: 56m 24.4s Best solution: spg=15, Wr=6.0523, R2=0.9944, Chi2=0.0588, score=-0.9410, E=-6.8334, dE=0.0000, Return best result in spg=15. Best inferred-SG score observed: -0.9410